(5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione

C15H14O4 — CID 163036133

IUPAC(5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C3C(=O)O[C@@H]3C[C@@H]12
InChIInChI=1S/C15H14O4/c1-6-3-4-8-11(6)13-9(7(2)14(16)19-13)5-10-12(8)15(17)18-10/h3,9-11,13H,2,4-5H2,1H3/t9-,10+,11-,13-/m0/s1
InChIKeyPKKVIBKJSUOHMK-NOHGZBONSA-N
MW258.27 g/mol
LogP1.68
Rot. Bonds

About (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione

(5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione (PubChem CID 163036133) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione.

Molecular Properties

Compound Name(5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione
PubChem CID163036133
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C3C(=O)O[C@@H]3C[C@@H]12
InChIInChI=1S/C15H14O4/c1-6-3-4-8-11(6)13-9(7(2)14(16)19-13)5-10-12(8)15(17)18-10/h3,9-11,13H,2,4-5H2,1H3/t9-,10+,11-,13-/m0/s1
InChIKeyPKKVIBKJSUOHMK-NOHGZBONSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(3aS,9aS,9bS)-6-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14779605
[(5R,6S,7S,11R,12S)-13-methyl-8-methylidene-3,9-dioxo-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-dien-6-yl] (E)-2-methylbut-2-enoate
CID 162887837
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 163004737
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 162970245
(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14589132
14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162846533
8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 14589125
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162882051
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083

Frequently Asked Questions

What is the IUPAC name of (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione?
The IUPAC name of (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione (CID 163036133) is (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione.
What is the SMILES notation for (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione?
The canonical SMILES for (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C3C(=O)O[C@@H]3C[C@@H]12.
What is the InChIKey of (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione?
The InChIKey is PKKVIBKJSUOHMK-NOHGZBONSA-N. The full InChI is InChI=1S/C15H14O4/c1-6-3-4-8-11(6)13-9(7(2)14(16)19-13)5-10-12(8)15(17)18-10/h3,9-11,13H,2,4-5H2,1H3/t9-,10+,11-,13-/m0/s1.
What are the key properties of (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione?
(5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione has a molecular weight of 258.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,11S,12S)-13-methyl-8-methylidene-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-diene-3,9-dione is sourced from PubChem (CID 163036133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).